MMsINC Database Search


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MMsINC code: MMs00918972

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O(CC(=O)NCCc1nc2c(n1C)cccc2)C

InChI:

InChI=1/C13H17N3O2/c1-16-11-6-4-3-5-10(11)15-12(16)7-8-14-13(17)9-18-2/h3-6H,7-9H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9485 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -1.88065	SlogP: 1.23757	Reactive groups: 0

Topological Properties
Globularity: 0.0394352	Sterimol/B1: 2.12846	Sterimol/B2: 3.35392	Sterimol/B3: 3.41421
Sterimol/B4: 6.66024	Sterimol/L: 17.2315

Surface and Volume Properties
Accessible surface: 510.477	Positive charged surface: 379.683	Negative charged surface: 130.794	Volume: 246.75
Hydrophobic surface: 422.96	Hydrophilic surface: 87.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.